1H-1,2,3-Triazol-4-ol

Base Information

• Chemical Name: 1H-1,2,3-Triazol-4-ol
• CAS No.: 106377-28-0
• Molecular Formula: C2H3N3O
• DSSTox Substance ID: DTXSID50591478
• Nikkaji Number: J1.865.053C,J3.408.079H

Synonyms:1H-1,2,3-Triazol-5-ol;106377-28-0;1H-1,2,3-triazole-5-OH;1H-1,2,3-Triazol-4-ol;hydroxytriazole;5-hydroxy-2h-triazole;triazol-4(2h,4h)-one;1,2,3-triazolium-5-olate;5-hydroxy-1,2,3-triazole;DTXSID50591478;1,2,3-triazol-3-ium-5-olate;DB-132773;CS-0527751;NS00000566;EN300-3189803;124531-95-9

Chemical Property of 1H-1,2,3-Triazol-4-ol

Chemical Property:

• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 85.027611728
• Heavy Atom Count: 6
• Complexity: 97

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NNNC1=O

Refernces

Heterocyclization of compounds containing diazo and cyano groups. 6. Theoretical and experimental investigations of cyclization of 2-cyano-2-diazoacetamides to 5-hydroxy-1,2,3-triazole-4-carbonitriles

10.1007/BF02256840

The research focuses on the heterocyclization of compounds containing diazo and cyano groups, specifically the cyclization of 2-cyano-2-diazoacetamides to 5-hydroxy-1,2,3-triazole-4-carbonitriles. The purpose of this study was to investigate the theoretical and experimental aspects of this cyclization process, with the aim of understanding the mechanisms involved in the transformation. The researchers synthesized a series of N-alkyl- and N-aryl-2-(cyano-2-diazoacetamides) and examined their cyclization to 5-hydroxy-1,2,3-triazoles using kinetic and theoretical methods, including the B3LYP/6-31+G* method. The study concluded that there is a difference in the mechanisms of cyclization between N-alkyl and N-aryl derivatives of 2-cyano-2-diazoacetamide; the N-alkyl derivatives cyclize via a monorotatory mechanism, while the N-aryl derivatives cyclize through a mechanism involving heteroelectrocyclization of 2-diazoacetimidates. Key chemicals used in the process include 2-amino-2-cyanoacetamides, 2-cyano-2-diazoacetamides, 5-hydroxy-1,2,3-triazole-4-carbonitriles, and their respective derivatives, along with reagents like sodium nitrite, hydrochloric acid, and sodium ethoxide.

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